Spectrum CCMSLIB00005720510 for N-ACETYL-L-PHENYLALANINE

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
2018-61-3
74839
InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
C11H13NO3
207.089543276
O=C(O)C(N=C(O)C)CC=1C=CC=CC1
CBQJSKKFNMDLON-JTQLQIEISA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
qTof
207.09
1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
positive
2.5501695370045616
0.6043760825169833
208.097
[M+H]+
2.466522823454456 ppm
-5.132759999924019E-4 Da